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Compound Detail

CHEMBL1940668

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O=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940668
Phase Preclinical
Structure Type MOL
InChI Key TVPSJQIEGFPHDV-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

576.7
MW (Da)
5.17
ALogP
8
HBA
3
HBD
147.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H24N4O6S2
MW 576.66
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.66

Activity Summary

Ki 6 meas. best 6.2
IC50 3 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcl-2-like protein 1
CHEMBL4625
 Ki 6.2 5.9 630.0 2
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 5.78 5.775 1670.0 2
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 5.38 5.275 4160.0 2
Raji
CHEMBL614628
 IC50 4.4 4.4 39780.0 1
MDA-MB-435
CHEMBL614697
 IC50 4.22 4.22 59900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcl-2-like protein 1 Ki = 630.0 nM 6.2 Inhibition of 5-FAM-Bid peptide binding to Bcl-XL (unknown origin) by fluorescen... 27712939
Apoptosis regulator Bcl-2 Ki = 1670.0 nM 5.78 Binding affinity to Bcl-2 by competitive fluorescence polarization assay 22172701
Apoptosis regulator Bcl-2 Ki = 1700.0 nM 5.77 Inhibition of 5-FAM-Bid peptide binding to Bcl-2 (unknown origin) by fluorescenc... 27712939
Bcl-2-like protein 1 Ki = 2510.0 nM 5.6 Binding affinity to Bcl-xL by competitive fluorescence polarization assay 22172701
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 4160.0 nM 5.38 Binding affinity to Mcl-1 by competitive fluorescence polarization assay 22172701
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 6700.0 nM 5.17 Inhibition of 5-FAM-Bid peptide binding to MCL-1 (unknown origin) by fluorescenc... 27712939
Raji IC50 = 39780.0 nM 4.4 Cytotoxicity against human Raji cells expressing Bcl-xL, Bcl-2 and Mcl-1 after 7... 22172701
MDA-MB-435 IC50 = 59900.0 nM 4.22 Cytotoxicity against human MDA-MB-435 cells expressing Bcl-xL, Bcl-2 and Mcl-1 a... 22172701

Literature References

PubMed DOI Target Context # Activities
27712939 10.1016/j.bmcl.2016.09.061 Unchecked 2
22172701 10.1016/j.bmcl.2011.11.101 Bcl-2-like protein 1 1
22172701 10.1016/j.bmcl.2011.11.101 Apoptosis regulator Bcl-2 1
22172701 10.1016/j.bmcl.2011.11.101 Induced myeloid leukemia cell differentiation protein Mcl-1 1
22172701 10.1016/j.bmcl.2011.11.101 HCT-116 1
22172701 10.1016/j.bmcl.2011.11.101 Raji 1
22172701 10.1016/j.bmcl.2011.11.101 MDA-MB-435 1
27712939 10.1016/j.bmcl.2016.09.061 Apoptosis regulator Bcl-2 1
27712939 10.1016/j.bmcl.2016.09.061 Bcl-2-like protein 1 1
27712939 10.1016/j.bmcl.2016.09.061 Induced myeloid leukemia cell differentiation protein Mcl-1 1

Data from ChEMBL 36 via Core Engine